1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate

C8H16NO4S3- — CID 5188945

IUPAC1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate
SMILESCCN(CC)C(=S)SCC(CO)S(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S3/c1-3-9(4-2)8(14)15-6-7(5-10)16(11,12)13/h7,10H,3-6H2,1-2H3,(H,11,12,13)/p-1
InChIKeyHMDCMEITCAAHDY-UHFFFAOYSA-M
MW286.42 g/mol
LogP0.25
Rot. Bonds6

About 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate

1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate (PubChem CID 5188945) has the molecular formula C8H16NO4S3- and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate.

Molecular Properties

Compound Name1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate
PubChem CID5188945
Molecular FormulaC8H16NO4S3-
Molecular Weight286.42 g/mol
Exact Mass286.02
IUPAC Name1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate
SMILESCCN(CC)C(=S)SCC(CO)S(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S3/c1-3-9(4-2)8(14)15-6-7(5-10)16(11,12)13/h7,10H,3-6H2,1-2H3,(H,11,12,13)/p-1
InChIKeyHMDCMEITCAAHDY-UHFFFAOYSA-M
XLogP0.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate?
The IUPAC name of 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate (CID 5188945) is 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate.
What is the SMILES notation for 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate?
The canonical SMILES for 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate is CCN(CC)C(=S)SCC(CO)S(=O)(=O)[O-].
What is the InChIKey of 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate?
The InChIKey is HMDCMEITCAAHDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S3/c1-3-9(4-2)8(14)15-6-7(5-10)16(11,12)13/h7,10H,3-6H2,1-2H3,(H,11,12,13)/p-1.
What are the key properties of 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate?
1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate has a molecular weight of 286.42 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylcarbamothioylsulfanyl)-3-hydroxypropane-2-sulfonate is sourced from PubChem (CID 5188945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).